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Hi, I’m Andrea!

I’m a PhD Researcher in Computer Science at University College London, where I focus on developing more reliable and unbiased virtual screening pipelines for drug discovery. I leverage active learning and Bayesian optimization to improve the prediction of which molecules are most promising for real-world laboratory testing.

My work is driven by the belief that better computational tools can accelerate the discovery of therapeutics, contributing to global health and a more sustainable future. This mission is rooted in a broader commitment to human dignity and ecological stewardship.

Outside the lab, I draw inspiration from art and from my dog, whose extraordinary sense of smell is a daily reminder of the beautiful diversity of intelligence in the world.

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Education
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    University College London

    Computer Science

    PhD

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    Charles University in Prague, Faculty of Mathematics and Physics

    Mathematics

    Masters

Last updated 2026-02-20

My Publications

  1. CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
    Herasymenko, O., and others,
    Journal of Chemical Information and Modeling 2026
  2. CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV2 Helicase Nsp13
    Herasymenko, O., and others,
    Journal of Chemical Information and Modeling 2025
  3. Variational Inference with Censored Gaussian Process Regressors
    Karlová, Andrea, Kabra, R., Souza, D., and Paige, B.
    In ICML 2024 Workshop on Structured Probabilistic Inference & Generative Modeling 2024
  4. SWUS: Active Learning with Structure Weighted Uncertainty Score
    Karlová, Andrea, and Paige, B.
    In Conference Workshop: Accessible and Efficient Foundation Models for Biological Discovery, ICML 2024 2024
  5. PEPSI: Post-docking Evaluation with Protein-Small Molecules Interaction
    Karlová, Andrea, Dehaen, W., Penciu, A., Dallaway, R., and Goonatilake, S.
    In Conference Workshop, WCB ICML 2022 2022
  6. How to Reward Your Drug Agent
    Karlová, Andrea, Dehaen, Wim, and Penciu, Andrei
    In Conference Workshop: DGMs and Applications NeurIPS 2021 2021
  7. Molecular Fingerprint VAE
    Karlová, Andrea, Dehaen, Wim, and Svozil, Daniel
    In ICML Workshop on Computational Biology 2021
  8. Virtual Screening for Perovskites Discovery
    Karlová, Andrea, Underwood, Cameron C.L., and Silva, Ravi
    In ICML 2021 Workshop on Tackling Climate Change with Machine Learning 2021
  9. Robustness of Latent Representations of Variational Autoencoders
    Karlová, Andrea
    In ICML Workshop on Uncertainty and Robustness in Deep Learning 2020
  10. Distributional Tail Estimation through its Characteristic Function
    Klebanov, L., and Karlová, Andrea
    Journal of Mathematical Sciences 2018
  11. On Beyond Black
    Karlová, Andrea, and Hagan, Patrick S.
    Wilmott 2016
  12. On distribution of product of stable laws
    Karlová, Andrea
    SIAM Theory of Probability and its Applications 2015
  13. Levy Processes and Balayage Spaces
    Karlová, Andrea
    In ROBUST 2008, Proceedings of the 13th Summer School of the Union of Czech Mathematicians and Physicists 2008

© 2026 Andrea Karlova